4-[(Z)-[4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-3-oxo-1-benzofuran-2-ylidene]methyl]benzenesulfonamide

C21H22N2O6S — CID 6538901

IUPAC4-[(Z)-[4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-3-oxo-1-benzofuran-2-ylidene]methyl]benzenesulfonamide
SMILESCN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccc(S(N)(=O)=O)cc2)C3=O)CC1
InChIInChI=1S/C21H22N2O6S/c1-23-8-6-13(7-9-23)18-15(24)11-16(25)19-20(26)17(29-21(18)19)10-12-2-4-14(5-3-12)30(22,27)28/h2-5,10-11,13,24-25H,6-9H2,1H3,(H2,22,27,28)/b17-10-
InChIKeyGOWOIXBMOFKIQJ-YVLHZVERSA-N
MW430.48 g/mol
LogP2.17
Rot. Bonds3

About 4-[(Z)-[4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-3-oxo-1-benzofuran-2-ylidene]methyl]benzenesulfonamide

4-[(Z)-[4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-3-oxo-1-benzofuran-2-ylidene]methyl]benzenesulfonamide (PubChem CID 6538901) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is 4-[(Z)-[4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-3-oxo-1-benzofuran-2-ylidene]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(Z)-[4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-3-oxo-1-benzofuran-2-ylidene]methyl]benzenesulfonamide
PubChem CID6538901
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name4-[(Z)-[4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-3-oxo-1-benzofuran-2-ylidene]methyl]benzenesulfonamide
SMILESCN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccc(S(N)(=O)=O)cc2)C3=O)CC1
InChIInChI=1S/C21H22N2O6S/c1-23-8-6-13(7-9-23)18-15(24)11-16(25)19-20(26)17(29-21(18)19)10-12-2-4-14(5-3-12)30(22,27)28/h2-5,10-11,13,24-25H,6-9H2,1H3,(H2,22,27,28)/b17-10-
InChIKeyGOWOIXBMOFKIQJ-YVLHZVERSA-N
XLogP2.17
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(Z)-[4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-3-oxo-1-benzofuran-2-ylidene]methyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzofuranone deriv. 4
CID 6538898
Benzofuranone deriv. 5
CID 6538899
(2E)-2-[(2-fluorophenyl)methylene]-4,6-dimethoxy-7-(1-methyl-4-piperidyl)benzofuran-3-one
CID 134815494
(2Z)-2-[(4-fluorophenyl)methylene]-4,6-dimethoxy-7-(1-methyl-4-piperidyl)benzofuran-3-one
CID 134815533
(2Z)-2-[(2-fluorophenyl)methylidene]-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one
CID 145361816
(2Z)-4,6-dimethoxy-7-(1-methyl-4-piperidyl)-2-[(4-prop-2-ynoxyphenyl)methylene]benzofuran-3-one
CID 134815202
(2Z)-2-benzylidene-4,6-dimethoxy-7-(1-methyl-4-piperidyl)benzofuran-3-one
CID 134815275
(2Z)-4,6-dimethoxy-7-(1-methyl-4-piperidyl)-2-[(2,4,6-trimethoxyphenyl)methylene]benzofuran-3-one
CID 134815402
(2E)-4,6-dimethoxy-7-(1-methyl-4-piperidyl)-2-[(Z)-3-phenylprop-2-enylidene]benzofuran-3-one
CID 134815403
(2E)-4,6-dihydroxy-7-(1-methyl-4-piperidyl)-2-(2-thienylmethylene)benzofuran-3-one
CID 134815428
(2E)-4,6-dimethoxy-2-[(2-methoxyphenyl)methylene]-7-(1-methyl-4-piperidyl)benzofuran-3-one
CID 134815512
(2Z)-4,6-dimethoxy-7-(1-methyl-4-piperidyl)-2-(o-tolylmethylene)benzofuran-3-one
CID 134815513

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-3-oxo-1-benzofuran-2-ylidene]methyl]benzenesulfonamide?
The IUPAC name of 4-[(Z)-[4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-3-oxo-1-benzofuran-2-ylidene]methyl]benzenesulfonamide (CID 6538901) is 4-[(Z)-[4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-3-oxo-1-benzofuran-2-ylidene]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[(Z)-[4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-3-oxo-1-benzofuran-2-ylidene]methyl]benzenesulfonamide?
The canonical SMILES for 4-[(Z)-[4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-3-oxo-1-benzofuran-2-ylidene]methyl]benzenesulfonamide is CN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccc(S(N)(=O)=O)cc2)C3=O)CC1.
What is the InChIKey of 4-[(Z)-[4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-3-oxo-1-benzofuran-2-ylidene]methyl]benzenesulfonamide?
The InChIKey is GOWOIXBMOFKIQJ-YVLHZVERSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-23-8-6-13(7-9-23)18-15(24)11-16(25)19-20(26)17(29-21(18)19)10-12-2-4-14(5-3-12)30(22,27)28/h2-5,10-11,13,24-25H,6-9H2,1H3,(H2,22,27,28)/b17-10-.
What are the key properties of 4-[(Z)-[4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-3-oxo-1-benzofuran-2-ylidene]methyl]benzenesulfonamide?
4-[(Z)-[4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-3-oxo-1-benzofuran-2-ylidene]methyl]benzenesulfonamide has a molecular weight of 430.48 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-3-oxo-1-benzofuran-2-ylidene]methyl]benzenesulfonamide is sourced from PubChem (CID 6538901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).